data_global
_audit_creation_date                               2018-07-09
_audit_creation_method                            'by CrystalStructure 4.1'
_audit_update_record                               ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_coeditor_code                             ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name                         'ENTER NAME'
_publ_contact_author_email                        'ENTER EMAIL ADDRESS'
_publ_contact_author_fax                          'ENTER FAX NUMBER'
_publ_contact_author_phone                        'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                           'ENTER JOURNAL NAME HERE'
_publ_requested_category
                                               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name                      ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2014). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Altomare, A., Cascarano, G., Giacovazzo, C. and Guagliardi, A. 
    (1993). J. Appl. Cryst. 26, 343-350.
    SIR92

    Sheldrick, G.M. (1997). SHELXL97. University of Gottingen, Germany.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_User-defined

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C62 H84 Br2 N2 O6 S2'
_chemical_formula_moiety                          'C62 H84 Br2 N2 O6 S2'
_chemical_formula_weight                           1177.28
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        triclinic
_space_group_name_H-M_alt                         'P -1'
_space_group_name_Hall                            '-P 1'
_space_group_IT_number                             2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-X,-Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                                     6.2227(12)
_cell_length_b                                     13.638(3)
_cell_length_c                                     17.947(4)
_cell_angle_alpha                                  78.429(6)
_cell_angle_beta                                   89.290(6)
_cell_angle_gamma                                  88.540(6)
_cell_volume                                       1491.6(5)
_cell_formula_units_Z                              1
_cell_measurement_reflns_used                      10580
_cell_measurement_theta_min                        3.02
_cell_measurement_theta_max                        26.57
_cell_measurement_temperature                      173
#------------------------------------------------------------------------------
_exptl_crystal_description                         prism
_exptl_crystal_colour                              green
_exptl_crystal_size_max                            0.610
_exptl_crystal_size_mid                            0.100
_exptl_crystal_size_min                            0.030
_exptl_crystal_density_diffrn                      1.311
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               620.00
_exptl_absorpt_coefficient_mu                      1.483
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min                    0.543
_exptl_absorpt_correction_T_max                    0.956

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        173
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71075
_diffrn_measurement_device_type                   'Rigaku XtaLAB mini'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   6.849
_diffrn_reflns_number                              14270
_diffrn_reflns_av_R_equivalents                    0.0891
_diffrn_reflns_theta_max                           26.372
_diffrn_reflns_theta_min                           3.019
_diffrn_reflns_theta_full                          25.242
_diffrn_measured_fraction_theta_max                0.997
_diffrn_measured_fraction_theta_full               0.999
_diffrn_reflns_Laue_measured_fraction_max          0.997
_diffrn_reflns_Laue_measured_fraction_full         0.999
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_limit_h_min                        -7
_diffrn_reflns_limit_h_max                         7
_diffrn_reflns_limit_k_min                        -17
_diffrn_reflns_limit_k_max                         17
_diffrn_reflns_limit_l_min                        -22
_diffrn_reflns_limit_l_max                         22
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                               6087
_reflns_number_gt                                  3451
_reflns_threshold_expression                       F²>2.0σ(F²)
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.1470
_refine_ls_R_factor_gt                             0.0759
_refine_ls_wR_factor_ref                           0.1860
_refine_ls_wR_factor_gt                            0.1568
_refine_ls_number_restraints                       14
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           6087
_refine_ls_number_parameters                       355
_refine_ls_goodness_of_fit_ref                     1.028
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0761P)²+0.7495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.000
_refine_diff_density_max                           0.58
_refine_diff_density_min                          -0.39
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.0033 0.0016 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Br' 'Br'  -0.2901 2.4595 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0061 0.0033 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0106 0.0060 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'S' 'S'  0.1246 0.1234 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C13A C 0.5449(9) 0.1804(4) 0.2461(3) 0.0467(15) Uani 0.258(6) 1 d D . P A 1
H13A H 0.3981 0.2105 0.2441 0.056 Uiso 0.258(6) 1 calc R U P A 1
H13B H 0.5326 0.1078 0.2479 0.056 Uiso 0.258(6) 1 calc R U P A 1
C14A C 0.673(4) 0.2284(15) 0.1750(9) 0.053(2) Uani 0.258(6) 1 d D . P A 1
H14A H 0.8209 0.1983 0.1825 0.063 Uiso 0.258(6) 1 calc R U P A 1
C15A C 0.596(4) 0.206(2) 0.0979(11) 0.076(3) Uani 0.258(6) 1 d D . P A 1
H15A H 0.6985 0.2355 0.0575 0.091 Uiso 0.258(6) 1 calc R U P A 1
H15B H 0.6007 0.1325 0.1014 0.091 Uiso 0.258(6) 1 calc R U P A 1
C16A C 0.380(5) 0.244(5) 0.076(2) 0.117(6) Uani 0.258(6) 1 d D . P A 1
H16A H 0.3634 0.3144 0.0812 0.141 Uiso 0.258(6) 1 calc R U P A 1
H16B H 0.2717 0.2039 0.1086 0.141 Uiso 0.258(6) 1 calc R U P A 1
C17A C 0.345(6) 0.236(6) -0.010(2) 0.171(6) Uani 0.258(6) 1 d D . P A 1
H17A H 0.4379 0.2835 -0.0441 0.205 Uiso 0.258(6) 1 calc R U P A 1
H17B H 0.3784 0.1675 -0.0173 0.205 Uiso 0.258(6) 1 calc R U P A 1
C18A C 0.118(6) 0.262(6) -0.025(2) 0.171(6) Uani 0.258(6) 1 d D . P A 1
H18A H 0.0712 0.3124 0.0048 0.205 Uiso 0.258(6) 1 calc R U P A 1
H18B H 0.0318 0.2021 -0.0095 0.205 Uiso 0.258(6) 1 calc R U P A 1
H18C H 0.0980 0.2896 -0.0789 0.205 Uiso 0.258(6) 1 calc R U P A 1
C19A C 0.701(4) 0.3413(17) 0.1642(16) 0.071(3) Uani 0.258(6) 1 d D . P A 1
H19A H 0.6489 0.3734 0.1129 0.085 Uiso 0.258(6) 1 calc R U P A 1
H19B H 0.6087 0.3669 0.2018 0.085 Uiso 0.258(6) 1 calc R U P A 1
C20A C 0.926(6) 0.372(4) 0.172(2) 0.089(4) Uani 0.258(6) 1 d D . P A 1
H20A H 1.0196 0.3458 0.1364 0.107 Uiso 0.258(6) 1 calc R U P A 1
H20B H 0.9747 0.3462 0.2244 0.107 Uiso 0.258(6) 1 calc R U P A 1
H20C H 0.9312 0.4457 0.1615 0.107 Uiso 0.258(6) 1 calc R U P A 1
C13B C 0.5449(9) 0.1804(4) 0.2461(3) 0.0467(15) Uani 0.742(6) 1 d D . P A 2
H13C H 0.3913 0.1687 0.2589 0.056 Uiso 0.742(6) 1 calc R U P A 2
H13D H 0.6060 0.1186 0.2324 0.056 Uiso 0.742(6) 1 calc R U P A 2
C14B C 0.5581(13) 0.2627(7) 0.1781(4) 0.053(2) Uani 0.742(6) 1 d D . P A 2
H14B H 0.4884 0.3248 0.1900 0.063 Uiso 0.742(6) 1 calc R U P A 2
C15B C 0.4317(16) 0.2294(9) 0.1136(5) 0.076(3) Uani 0.742(6) 1 d D . P A 2
H15C H 0.5202 0.1793 0.0932 0.091 Uiso 0.742(6) 1 calc R U P A 2
H15D H 0.2988 0.1964 0.1354 0.091 Uiso 0.742(6) 1 calc R U P A 2
C16B C 0.373(2) 0.3122(12) 0.0504(7) 0.117(6) Uani 0.742(6) 1 d D . P A 2
H16C H 0.5057 0.3423 0.0258 0.141 Uiso 0.742(6) 1 calc R U P A 2
H16D H 0.2923 0.3646 0.0708 0.141 Uiso 0.742(6) 1 calc R U P A 2
C17B C 0.233(3) 0.277(2) -0.0105(9) 0.171(6) Uani 0.742(6) 1 d D . P A 2
H17C H 0.3249 0.2403 -0.0418 0.205 Uiso 0.742(6) 1 calc R U P A 2
H17D H 0.1222 0.2309 0.0151 0.205 Uiso 0.742(6) 1 calc R U P A 2
C18B C 0.129(2) 0.3649(16) -0.0598(9) 0.171(6) Uani 0.742(6) 1 d D . P A 2
H18D H 0.2359 0.4016 -0.0942 0.205 Uiso 0.742(6) 1 calc R U P A 2
H18E H 0.0648 0.4090 -0.0282 0.205 Uiso 0.742(6) 1 calc R U P A 2
H18F H 0.0158 0.3424 -0.0897 0.205 Uiso 0.742(6) 1 calc R U P A 2
C19B C 0.7909(14) 0.2832(9) 0.1553(5) 0.071(3) Uani 0.742(6) 1 d D . P A 2
H19C H 0.8713 0.2186 0.1611 0.085 Uiso 0.742(6) 1 calc R U P A 2
H19D H 0.7967 0.3161 0.1009 0.085 Uiso 0.742(6) 1 calc R U P A 2
C20B C 0.900(2) 0.3482(11) 0.2012(6) 0.089(4) Uani 0.742(6) 1 d D . P A 2
H20D H 0.8722 0.3229 0.2554 0.107 Uiso 0.742(6) 1 calc R U P A 2
H20E H 0.8434 0.4170 0.1867 0.107 Uiso 0.742(6) 1 calc R U P A 2
H20F H 1.0551 0.3470 0.1913 0.107 Uiso 0.742(6) 1 calc R U P A 2
Br1 Br 0.12440(9) 0.46569(5) 0.40175(4) 0.0533(2) Uani 1 1 d . . . . .
S1 S 1.24506(19) 0.05120(10) 0.41524(7) 0.0339(3) Uani 1 1 d . . . . .
O1 O 1.0557(5) 0.2118(3) 0.5632(2) 0.0384(9) Uani 1 1 d . . . . .
O2 O 1.4253(6) 0.0764(3) 0.6173(2) 0.0551(11) Uani 1 1 d . . . . .
O3 O 0.9504(5) 0.0936(3) 0.3059(2) 0.0398(9) Uani 1 1 d . . . . .
N1 N 0.6535(6) 0.1963(3) 0.3140(2) 0.0351(10) Uani 1 1 d . . . . .
C1 C 1.0779(7) 0.1374(4) 0.4514(3) 0.0301(11) Uani 1 1 d . . . . .
C2 C 1.1549(7) 0.1477(4) 0.5237(3) 0.0331(12) Uani 1 1 d . . . . .
C3 C 1.3287(8) 0.0874(4) 0.5487(3) 0.0388(13) Uani 1 1 d . . . . .
C4 C 1.4097(7) 0.0311(4) 0.4960(3) 0.0337(12) Uani 1 1 d . . . . .
C5 C 0.8989(8) 0.1792(4) 0.4111(3) 0.0315(12) Uani 1 1 d . . . . .
C6 C 0.8468(8) 0.1498(4) 0.3390(3) 0.0344(12) Uani 1 1 d . . . . .
C7 C 0.5832(8) 0.2577(4) 0.3628(3) 0.0342(12) Uani 1 1 d . . . . .
C8 C 0.4017(8) 0.3198(4) 0.3553(3) 0.0363(13) Uani 1 1 d . . . . .
H8 H 0.3056 0.3233 0.3141 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3665(8) 0.3761(4) 0.4098(3) 0.0345(12) Uani 1 1 d . . . . .
C10 C 0.5052(8) 0.3721(4) 0.4707(3) 0.0402(13) Uani 1 1 d . . . . .
H10 H 0.4758 0.4116 0.5077 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6878(8) 0.3096(4) 0.4769(3) 0.0372(13) Uani 1 1 d . . . . .
H11 H 0.7849 0.3076 0.5176 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7275(7) 0.2505(4) 0.4237(3) 0.0308(12) Uani 1 1 d . . . . .
C21 C 1.0229(8) 0.1703(4) 0.6426(3) 0.0408(14) Uani 1 1 d . . . . .
H21A H 0.9932 0.0982 0.6489 0.049 Uiso 1 1 calc R U . . .
H21B H 0.8952 0.2035 0.6610 0.049 Uiso 1 1 calc R U . . .
C22 C 1.4253(9) 0.1581(5) 0.6514(4) 0.0582(18) Uani 1 1 d . . . . .
H22A H 1.4616 0.2174 0.6121 0.070 Uiso 1 1 calc R U . . .
H22B H 1.5423 0.1477 0.6893 0.070 Uiso 1 1 calc R U . . .
C23 C 1.2179(8) 0.1831(4) 0.6915(3) 0.0348(12) Uani 1 1 d . . . . .
C24 C 1.2354(9) 0.2915(4) 0.6999(3) 0.0482(15) Uani 1 1 d . . . . .
H24A H 1.1039 0.3102 0.7259 0.058 Uiso 1 1 calc R U . . .
H24B H 1.2383 0.3344 0.6483 0.058 Uiso 1 1 calc R U . . .
C25 C 1.4297(10) 0.3154(5) 0.7433(4) 0.0578(17) Uani 1 1 d . . . . .
H25A H 1.4342 0.2688 0.7932 0.069 Uiso 1 1 calc R U . . .
H25B H 1.5615 0.3028 0.7148 0.069 Uiso 1 1 calc R U . . .
C26 C 1.4327(12) 0.4209(5) 0.7563(5) 0.078(2) Uani 1 1 d . . . . .
H26A H 1.2995 0.4350 0.7834 0.093 Uiso 1 1 calc R U . . .
H26B H 1.4359 0.4681 0.7066 0.093 Uiso 1 1 calc R U . . .
C27 C 1.6277(13) 0.4373(6) 0.8028(5) 0.088(3) Uani 1 1 d . . . . .
H27A H 1.7597 0.4277 0.7745 0.105 Uiso 1 1 calc R U . . .
H27B H 1.6272 0.3892 0.8514 0.105 Uiso 1 1 calc R U . . .
H27C H 1.6214 0.5056 0.8124 0.105 Uiso 1 1 calc R U . . .
C28 C 1.1879(9) 0.1107(4) 0.7682(3) 0.0482(15) Uani 1 1 d . . . . .
H28A H 1.2035 0.0414 0.7594 0.058 Uiso 1 1 calc R U . . .
H28B H 1.3065 0.1207 0.8020 0.058 Uiso 1 1 calc R U . . .
C29 C 0.9804(11) 0.1190(6) 0.8096(4) 0.074(2) Uani 1 1 d . . . . .
H29A H 0.9635 0.1883 0.8180 0.089 Uiso 1 1 calc R U . . .
H29B H 0.8615 0.1077 0.7763 0.089 Uiso 1 1 calc R U . . .
C30 C 0.9566(14) 0.0493(8) 0.8839(4) 0.114(4) Uani 1 1 d . . . . .
H30A H 0.9791 -0.0200 0.8760 0.137 Uiso 1 1 calc R U . . .
H30B H 1.0717 0.0624 0.9180 0.137 Uiso 1 1 calc R U . . .
C31 C 0.7494(15) 0.0555(10) 0.9224(5) 0.161(6) Uani 1 1 d . . . . .
H31A H 0.6327 0.0510 0.8872 0.193 Uiso 1 1 calc R U . . .
H31B H 0.7366 0.1194 0.9394 0.193 Uiso 1 1 calc R U . . .
H31C H 0.7402 0.0003 0.9666 0.193 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection
                                'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_cell_refinement
                                               'CrystalClear-SM Expert 2.0 r13'
_computing_data_reduction
                                               'CrystalClear-SM Expert 2.0 r13'
_computing_structure_solution
                                               'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement                   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
                                          'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics                     'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C13A N1 1.457(7) . ?
C13A C14A 1.535(17) . ?
C14A C19A 1.527(18) . ?
C14A C15A 1.558(18) . ?
C15A C16A 1.46(2) . ?
C16A C17A 1.58(2) . ?
C17A C18A 1.46(3) . ?
C19A C20A 1.49(2) . ?
C14B C19B 1.518(10) . ?
C14B C15B 1.555(11) . ?
C15B C16B 1.474(16) . ?
C16B C17B 1.562(17) . ?
C17B C18B 1.48(3) . ?
C19B C20B 1.503(14) . ?
Br1 C9 1.904(5) . ?
S1 C4 1.757(5) . ?
S1 C1 1.764(5) . ?
O1 C2 1.363(6) . ?
O1 C21 1.438(6) . ?
O2 C3 1.356(6) . ?
O2 C22 1.375(7) . ?
O3 C6 1.227(6) . ?
N1 C6 1.382(6) . ?
N1 C7 1.387(6) . ?
C1 C5 1.383(7) . ?
C1 C2 1.422(7) . ?
C2 C3 1.366(7) . ?
C3 C4 1.414(7) . ?
C4 C4 1.382(9) 2_856 ?
C5 C12 1.471(7) . ?
C5 C6 1.472(7) . ?
C7 C8 1.386(6) . ?
C7 C12 1.409(7) . ?
C8 C9 1.372(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.395(7) . ?
C11 C12 1.384(7) . ?
C21 C23 1.540(7) . ?
C22 C23 1.534(7) . ?
C23 C24 1.522(7) . ?
C23 C28 1.538(8) . ?
C24 C25 1.523(8) . ?
C25 C26 1.503(9) . ?
C26 C27 1.528(10) . ?
C28 C29 1.495(8) . ?
C29 C30 1.483(10) . ?
C30 C31 1.464(11) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N1 C13A C14A 109.8(8) . . ?
C19A C14A C13A 115.4(16) . . ?
C19A C14A C15A 107.7(17) . . ?
C13A C14A C15A 116.4(16) . . ?
C16A C15A C14A 114.5(19) . . ?
C15A C16A C17A 108(2) . . ?
C18A C17A C16A 105(3) . . ?
C20A C19A C14A 115(2) . . ?
C19B C14B C15B 111.3(7) . . ?
C16B C15B C14B 113.8(10) . . ?
C15B C16B C17B 112.2(14) . . ?
C18B C17B C16B 109.6(18) . . ?
C20B C19B C14B 113.6(10) . . ?
C4 S1 C1 92.1(2) . . ?
C2 O1 C21 114.2(4) . . ?
C3 O2 C22 117.7(4) . . ?
C6 N1 C7 110.1(4) . . ?
C6 N1 C13A 123.2(4) . . ?
C7 N1 C13A 126.7(4) . . ?
C5 C1 C2 130.7(4) . . ?
C5 C1 S1 119.8(4) . . ?
C2 C1 S1 109.3(3) . . ?
O1 C2 C3 124.8(5) . . ?
O1 C2 C1 120.9(4) . . ?
C3 C2 C1 114.2(4) . . ?
O2 C3 C2 126.9(5) . . ?
O2 C3 C4 118.7(4) . . ?
C2 C3 C4 114.4(5) . . ?
C4 C4 C3 126.9(6) 2_856 . ?
C4 C4 S1 123.3(5) 2_856 . ?
C3 C4 S1 109.8(3) . . ?
C1 C5 C12 134.6(5) . . ?
C1 C5 C6 119.6(4) . . ?
C12 C5 C6 105.8(4) . . ?
O3 C6 N1 124.6(5) . . ?
O3 C6 C5 127.8(5) . . ?
N1 C6 C5 107.6(4) . . ?
C8 C7 N1 127.4(5) . . ?
C8 C7 C12 122.5(5) . . ?
N1 C7 C12 110.1(4) . . ?
C9 C8 C7 117.3(5) . . ?
C8 C9 C10 122.3(5) . . ?
C8 C9 Br1 119.6(4) . . ?
C10 C9 Br1 118.1(4) . . ?
C9 C10 C11 119.5(5) . . ?
C12 C11 C10 120.0(5) . . ?
C11 C12 C7 118.4(4) . . ?
C11 C12 C5 135.2(5) . . ?
C7 C12 C5 106.4(4) . . ?
O1 C21 C23 112.7(4) . . ?
O2 C22 C23 117.6(5) . . ?
C24 C23 C22 106.1(5) . . ?
C24 C23 C28 112.7(4) . . ?
C22 C23 C28 111.2(5) . . ?
C24 C23 C21 110.9(4) . . ?
C22 C23 C21 109.5(4) . . ?
C28 C23 C21 106.5(4) . . ?
C23 C24 C25 116.1(5) . . ?
C26 C25 C24 114.8(6) . . ?
C25 C26 C27 111.4(7) . . ?
C29 C28 C23 117.0(5) . . ?
C30 C29 C28 116.0(6) . . ?
C31 C30 C29 115.4(8) . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number 2013-3





#==============================================================================
#     End of CIF
#==============================================================================
